[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate

C27H26NO9P — CID 53260417

IUPAC[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OP(=O)(OC)OC)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C27H26NO9P/c1-16-23(37-38(31,34-4)35-5)11-9-18-15-22(27(30)36-25(16)18)28-26(29)19-10-12-24(33-3)21(14-19)17-7-6-8-20(13-17)32-2/h6-15H,1-5H3,(H,28,29)
InChIKeyNDBPGTIFEGCTNM-UHFFFAOYSA-N
MW539.48 g/mol
LogP5.82
Rot. Bonds9

About [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate

[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate (PubChem CID 53260417) has the molecular formula C27H26NO9P and a molecular weight of 539.48 g/mol. Its IUPAC name is [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate.

Molecular Properties

Compound Name[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
PubChem CID53260417
Molecular FormulaC27H26NO9P
Molecular Weight539.48 g/mol
Exact Mass539.13
IUPAC Name[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OP(=O)(OC)OC)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C27H26NO9P/c1-16-23(37-38(31,34-4)35-5)11-9-18-15-22(27(30)36-25(16)18)28-26(29)19-10-12-24(33-3)21(14-19)17-7-6-8-20(13-17)32-2/h6-15H,1-5H3,(H,28,29)
InChIKeyNDBPGTIFEGCTNM-UHFFFAOYSA-N
XLogP5.82
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
CID 53260418
N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56666582
N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260253
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 56680247
N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53259052
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
CID 53259596
N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53261368
N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260898
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 53260574
N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56659659
4-methoxy-N-[6-methoxy-8-methyl-7-(5-methylcyclohex-2-en-1-yl)oxy-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 53260571

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate?
The IUPAC name of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate (CID 53260417) is [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate.
What is the SMILES notation for [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate?
The canonical SMILES for [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OP(=O)(OC)OC)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate?
The InChIKey is NDBPGTIFEGCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO9P/c1-16-23(37-38(31,34-4)35-5)11-9-18-15-22(27(30)36-25(16)18)28-26(29)19-10-12-24(33-3)21(14-19)17-7-6-8-20(13-17)32-2/h6-15H,1-5H3,(H,28,29).
What are the key properties of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate?
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate has a molecular weight of 539.48 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate is sourced from PubChem (CID 53260417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).